(4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 654499
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(ccn1)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)OC
• InChI: InChI=1S/C16H25N5O2/c1-17-8-10-21-13-6-9-20(11-12(13)3-4-15(21)22)16-18-7-5-14(19-16)23-2/h5,7,12-13,17H,3-4,6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: NRXJDIMWLIRWGT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(4-methoxypyrimidin-2-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7962198
• LogD (pH = 7.4): -1.695831
• Log P: 0.4342135
• 摩尔折射率: 88.9604 cm^3
• 极化性: 33.75542 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5